[ CAS No. 1217501-27-3 ] {[proInfo.proName]}

Name: 1217501-27-3|1-Boc-3-methyl-1H-pyrazole-5-boronic Acid|95%
Brand: Ambeed
SKU: A302406
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Quality Control of [ 1217501-27-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1217501-27-3 ]

SDS Specification

Alternatived Products of [ 1217501-27-3 ]

Product Details of [ 1217501-27-3 ]

CAS No. :	1217501-27-3	MDL No. :	MFCD15143457
Formula :	C₉H₁₅BN₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	226.04	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 1217501-27-3 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.22
TPSA :	84.58 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-1.62
Consensus Log Po/w :	-0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.13 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.43 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	57.3 mg/ml ; 0.254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Safety of [ 1217501-27-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1217501-27-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1217501-27-3 ]

[ 1217501-27-3 ] Synthesis Path-Downstream 1~10

1
[ 1217501-27-3 ]
[ 1356000-09-3 ]
[ 1356001-98-3 ]

Yield	Reaction Conditions	Operation in experiment
	dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 110℃; for 1h;microwave irradiation; Inert atmosphere;	A mixture of {1 -[4-(6-bromo-3-phenyl-imidazo[1 ,2-a]pyridin-2-yl)-phenyl]- cyclobutyl}-carbamic acid tert-butyl ester (50 mg) and 1 -tert-butoxycarbonyl-3- methylpyrazole-5-boronic acid (44 mg) in dioxane (1 mL) and water (0.43 mL) was placed under argon and [1 ,1 -bis-(diphenylphosphino)-ferrocene]- dichloropalladium-dichlormethane-complex (7.9 mg) added. The mixture was heated at 1 10 C under microwave irradiation for 60 minutes. On cooling the mixture was partitioned between DCM and water and extracted. The organic portion was dried and concentrated in vacuo to give the crude title compound which was used in the next step without further purification

Reference： [1]Patent: WO2012/7345,2012,A2 .Location in patent: Page/Page column 238

2
[ 381233-96-1 ]
[ 1217501-27-3 ]
5-bromo-3-(3-methyl-1H-pyrazol-5-yl)pyridin-2-amine [ No CAS ]
9-bromo-2-methylpyrazolo[1,5-c]pyrido[3,2-e]pyrimidin-5-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,2-dimethoxyethane; water; at 130 - 150℃; for 4.5h;Microwave irradiation;	Pd(PPh3)4 (190.0 mg, 0.17 mmol) was added to suspension of 5-bromo-3-iodopyridin-2-amine (500.0 mg, 1.67 mmol), <strong>[1217501-27-3](1-(tert-butoxycarbonyl)-3-methyl-1H-pyrazol-5-yl)boronic acid</strong> (755.0 mg, 3.34 mmol), Cs2CO3 (1600.0 mg, 5.01 mmol), H2O (3.0 mL) and DME (12.0 mL). The reaction mixture was allowed to react in microwave under conditions of 100 W and 130 C. for 2 hours and 30 minutes, followed by 100 W and 150 C. for 2 hours and then cooled to room temperature. Water was added to the reaction mixture, and it was extracted 2 times with EtOAc. The organic layer was dried over anhydrous Na2SO4, filtered and then concentrated under reduced pressure. The residue was purified by column chromatography (MeOH:DCM=1:40) on silica. The fractions containing the product were collected and evaporated to obtain brown solid compound which is the mixture of 5-bromo-3-(3-methyl-1H-pyrazol-5-yl)pyridin-2-amine and 9-bromo-2-methylpyrazolo[1,5-c]pyrido[3,2-e]pyrimidin-5-ol (78.0 mg).

Reference： [1]Patent: US2014/315888,2014,A1 .Location in patent: Paragraph 1162

3
[ 1217501-27-3 ]
tert-butyl (1-(9-bromo-2-methylpyrazolo[1,5-c]pyrido[3,2-e]pyrimidin-5-yl)azetidin-3-yl)(methyl)carbamate [ No CAS ]

Reference： [1]Patent: US2014/315888,2014,A1

4
[ 1217501-27-3 ]
1-(9-bromo-2-methylpyrazolo[1,5-c]pyrido[3,2-e]pyrimidin-5-yl)-N-methylazetidin-3-amine [ No CAS ]

Reference： [1]Patent: US2014/315888,2014,A1

5
[ 1217501-27-3 ]
C₁₀H₆BrClN₄ [ No CAS ]

Reference： [1]Patent: US2014/315888,2014,A1

6
[ 1217501-27-3 ]
(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methanol [ No CAS ]
(6-(3-methyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; at 100℃;	a. Preparation of (6-(3-methyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methanol (14) Compound 5 (450 mg, 1.97 mmol, 1.0 eq), <strong>[1217501-27-3](2-tert-butoxycarbonyl-5-methyl-pyrazol-3-yl)boronic acid</strong> (937 mg, 4.14 mmol, 2.1 eq), Pd(dppf)Cl2.CH2Cl2 (144 mg, 0.197 mmol, 0.10 eq), 1 M sodium carbonate solution (1.97 mL, 1.97 mmol, 1 eq) and DME (10 mL) were added to a large microwave vial. The vial was capped and stirred overnight at 100 C. The reaction was washed with water and brine and extracted with EtOAc (2*). The organics were combined, dried (MgSO4), and concentrated to dryness. Purification by flash chromatography on silica gel afforded 330 mg (73%) of the title compound: 1H NMR (400 MHz, DMSO-d6) delta 9.15 (s, 1H), 8.45 (s, 1H), 8.16 (s, 1H), 6.63 (s, 1H), 5.62 (s, 1H), 4.88 (d, J=3.3 Hz, 2H), 2.28 (s, 3H); ES-MS [M+1]+: 230.2.

Reference： [1]Patent: US2016/96833,2016,A1 .Location in patent: Paragraph 0830; 0831

7
[ 1217501-27-3 ]
3-bromo-1-(6-methoxy-5-methylpyridin-3-yl)-4,5,7,8-tetrahydro-1H-oxepino[4,5-c]pyrazole [ No CAS ]
1-(6-methoxy-5-methylpyridin-3-yl)-3-(3-methyl-1H-pyrazol-5-yl)-4,5,7,8-tetrahydro-1H-oxepino[4,5-c]pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9 mg		A mixture of 3-bromo-l-(6-methoxy-5-methylpyridin-3-yl)-4,5,7,8-tetrahydro-lH-oxepino[4,5- c]pyrazole (22 mg, 0.052 mmol) and (l-(te/-butoxycarbonyl)-3-methyl-lH-pyrazol-5-yl)boronic acid (25 mg, O.lllmmol) in 1,4-dioxane (0.5 mL) and water (0.215 mL) was treated with PdCl2(dtbpf) (3 mg, 4.60 muiotatauiotaomicronIota) and heated at 80 C using a microwave for 60 min. The reaction mixture was treated with a solution of (l-(tert-butoxycarbonyl)-3-methyl-lW-pyrazol-5-yl)boronic acid (25 mg, 0.111 mmol) in 1,4-dioxane (0.05 mL) and a solution of potassium phosphate (21 mg, 0.099 mmol) in in water (0.02 mL). The reaction mixture was heated at 80 C using a microwave for 120 min. Separately a mixture of 3-bromo-l-(6-methoxy-5-methylpyridin-3-yl)-4,5,7,8-tetrahydro-lW- oxepino[4,5-c]pyrazole (22 mg, 0.052 mmol) and (l-(iert-butoxycarbonyl)-3-methyl-lW-pyrazol-5- yl)boronic acid (25 mg, O.lllmmol) in 1,4-dioxane (0.550 mL) and water (0.215 mL) was treated with [l,3-bis(2,6-diisopropylphenyl)imidazole-2-ylidene)(3-chloropyridyl)dichloropalladium (3.5 mg, 5.20 muiotaetaomicronIota). The mixture was heated at 80 C using a microwave for 60 min. The reaction mixture was treated with a solution of potassium phosphate (21 mg, 0.099 mmol) in water (0.02 mL) and heated at 80 C using a microwave 120 min. Separately a mixture of 3-bromo-l-(6-methoxy-5-methylpyridin-3-yl)-4,5,7,8-tetrahydro-lW- oxepino[4,5-c]pyrazole (22 mg, 0.052 mmol) and (l-(tert-butoxycarbonyl)-3-methyl-lW-pyrazol-5- yl)boronic acid (25 mg, O.lllmmol) in 1,4-dioxane (0.5 mL) and water (0.215 mL) was treated with XPhos Pd G2 (4.09 mg, 5.20 Mmol). The mixture was heated at 80 C using a microwave 60 min. The reaction mixture was treated with a solution of (l-(tert-butoxycarbonyl)-3-methyl-lH-pyrazol-5- yl)boronic acid (25 mg, 0.111 mmol) dissolved in 1,4-dioxane (0.05 mL) and a solution of potassium phosphate (21 mg, 0.099 mmol) in water (0.02 mL) and heated at 80 C using a microwave for 120 min. The three reaction mixtures were combined and partitioned with DCM (10 mL) and water (10 mL). The organic layer was isolated and the aqueous layer was extracted with further DCM (3 x 10 mL). The combined organic layers were passed through a hydrophobic frit and concentrated under reduced pressure to give the crude product (123 mg). The crude product was purified using MDAP (Method A) to give the title compound (9 mg). LCMS (Method C): Rt = 0.96 min, MH+ 340.

Reference： [1]Patent: WO2018/192864,2018,A1 .Location in patent: Page/Page column 210

8
[ 1217501-27-3 ]
C₁₄H₁₂FIN₄ [ No CAS ]
C₁₈H₁₇FN₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 2h;Inert atmosphere;	General procedure: Add N- (2,5-difluorobenzyl) -3-iodopyrazolo [1,5-a] pyrimidin-5-amine (0.52 mmol), 1-Boc-pyrazole-4-boronic acid pinacol Ester (0.78 mmol), anhydrous potassium carbonate (2.08 mmol), tetrakis (triphenylphosphine) palladium (0.052 mmol) were added to a 100 ml reaction tube, replaced with argon 3 times, and 10 ml of anhydrous DMF and 2 ml of water were added.The reaction was performed at 100 C for 2 h under an argon atmosphere, and monitored by TLC (petroleum ether: acetone = 2: 1).After the reaction was completed, it was cooled to 50 C, filtered through celite, and the filtrate was added with water and extracted with ethyl acetate.The organic phase was washed twice with saturated brine, dried over anhydrous sodium sulfate, and concentrated to obtain a crude oily black product. The crude product was purified by column chromatography (TLC, petroleum ether: acetone = 2: 1) to obtain a pale yellow solid.

Reference： [1]Patent: CN110734437,2020,A .Location in patent: Paragraph 0092-0093; 0098-0099; 0192-0193 0196; 0220-0221

9
[ 1217501-27-3 ]
(R)-N-(1-(2,5-difluorophenyl)ethyl)-3-iodopyrazolo[1,5-a]pyrimidin-5-amine [ No CAS ]
C₁₈H₁₆F₂N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 2h;Inert atmosphere;	General procedure: Add N- (2,5-difluorobenzyl) -3-iodopyrazolo [1,5-a] pyrimidin-5-amine (0.52 mmol), 1-Boc-pyrazole-4-boronic acid pinacol Ester (0.78 mmol), anhydrous potassium carbonate (2.08 mmol), tetrakis (triphenylphosphine) palladium (0.052 mmol) were added to a 100 ml reaction tube, replaced with argon 3 times, and 10 ml of anhydrous DMF and 2 ml of water were added.The reaction was performed at 100 C for 2 h under an argon atmosphere, and monitored by TLC (petroleum ether: acetone = 2: 1).After the reaction was completed, it was cooled to 50 C, filtered through celite, and the filtrate was added with water and extracted with ethyl acetate.The organic phase was washed twice with saturated brine, dried over anhydrous sodium sulfate, and concentrated to obtain a crude oily black product. The crude product was purified by column chromatography (TLC, petroleum ether: acetone = 2: 1) to obtain a pale yellow solid.

Reference： [1]Patent: CN110734437,2020,A .Location in patent: Paragraph 0092-0093; 0098-0099; 0236-0237; 0240; 0285-0286

10
[ 1217501-27-3 ]
C₁₄H₁₁F₂IN₄ [ No CAS ]
C₁₈H₁₆F₂N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 2h;Inert atmosphere;	General procedure: Add N- (2,5-difluorobenzyl) -3-iodopyrazolo [1,5-a] pyrimidin-5-amine (0.52 mmol), 1-Boc-pyrazole-4-boronic acid pinacol Ester (0.78 mmol), anhydrous potassium carbonate (2.08 mmol), tetrakis (triphenylphosphine) palladium (0.052 mmol) were added to a 100 ml reaction tube, replaced with argon 3 times, and 10 ml of anhydrous DMF and 2 ml of water were added.The reaction was performed at 100 C for 2 h under an argon atmosphere, and monitored by TLC (petroleum ether: acetone = 2: 1).After the reaction was completed, it was cooled to 50 C, filtered through celite, and the filtrate was added with water and extracted with ethyl acetate.The organic phase was washed twice with saturated brine, dried over anhydrous sodium sulfate, and concentrated to obtain a crude oily black product. The crude product was purified by column chromatography (TLC, petroleum ether: acetone = 2: 1) to obtain a pale yellow solid.

Reference： [1]Patent: CN110734437,2020,A .Location in patent: Paragraph 0092-0093; 0098-0099; 0160-0161; 0164; 0186-0187

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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1217501-27-3 ] {[proInfo.proName]}

Quality Control of [ 1217501-27-3 ]

Related Doc. of [ 1217501-27-3 ]

Product Details of [ 1217501-27-3 ]

Calculated chemistry of [ 1217501-27-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1217501-27-3 ]

Application In Synthesis of [ 1217501-27-3 ]

[ 1217501-27-3 ] Synthesis Path-Downstream 1~10

Related Functional Groups of [ 1217501-27-3 ]

Organoboron

Amides

Related Parent Nucleus of [ 1217501-27-3 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1217501-27-3 ]

Related Parent Nucleus of
[ 1217501-27-3 ]